Published: 30 July 2021| Version 1 | DOI: 10.17632/5cy5ph4ssj.1


Data files and scripts accompanying the manuscript: "Comparison of diferent approaches to derive classical bonded force‑feld parameters for a transition metal cofactor: a case study for non‑heme iron site of ectoine synthase" DOI: 10.1007/s00214-021-02796-z Justyna Andrys (1), Johann Heider (2), Tomasz Borowski (1) (1) Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences ul. Niezapominajek 8, 30-239, Kraków, Poland E-mail: (2) Philipps-Universität Marburg, Karl-von-Frisch Strasse 8, D-35043 Marburg, Germany


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